ethyl N-[4-[(1,1-dioxothiolan-3-yl)carbamothioylamino]phenyl]carbamate

C14H19N3O4S2 — CID 102566476

IUPACethyl N-[4-[(1,1-dioxothiolan-3-yl)carbamothioylamino]phenyl]carbamate
SMILESCCOC(=O)Nc1ccc(NC(=S)NC2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C14H19N3O4S2/c1-2-21-14(18)17-11-5-3-10(4-6-11)15-13(22)16-12-7-8-23(19,20)9-12/h3-6,12H,2,7-9H2,1H3,(H,17,18)(H2,15,16,22)
InChIKeyCAWMVYDDLHEAAR-UHFFFAOYSA-N
MW357.46 g/mol
LogP1.73
Rot. Bonds4

About ethyl N-[4-[(1,1-dioxothiolan-3-yl)carbamothioylamino]phenyl]carbamate

ethyl N-[4-[(1,1-dioxothiolan-3-yl)carbamothioylamino]phenyl]carbamate (PubChem CID 102566476) has the molecular formula C14H19N3O4S2 and a molecular weight of 357.46 g/mol. Its IUPAC name is ethyl N-[4-[(1,1-dioxothiolan-3-yl)carbamothioylamino]phenyl]carbamate.

Molecular Properties

Compound Nameethyl N-[4-[(1,1-dioxothiolan-3-yl)carbamothioylamino]phenyl]carbamate
PubChem CID102566476
Molecular FormulaC14H19N3O4S2
Molecular Weight357.46 g/mol
Exact Mass357.08
IUPAC Nameethyl N-[4-[(1,1-dioxothiolan-3-yl)carbamothioylamino]phenyl]carbamate
SMILESCCOC(=O)Nc1ccc(NC(=S)NC2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C14H19N3O4S2/c1-2-21-14(18)17-11-5-3-10(4-6-11)15-13(22)16-12-7-8-23(19,20)9-12/h3-6,12H,2,7-9H2,1H3,(H,17,18)(H2,15,16,22)
InChIKeyCAWMVYDDLHEAAR-UHFFFAOYSA-N
XLogP1.73
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.46
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[(3S)-1,1-dioxothiolan-3-yl]-3-(4-methoxyphenyl)thiourea
CID 40785237
1-(1,1-dioxothiolan-3-yl)-3-(4-phenoxyphenyl)thiourea
CID 4968946
1-(1,1-dioxothiolan-3-yl)-3-(3-methylphenyl)thiourea
CID 3752369
N-[4-[(1,1-dioxothiolan-3-yl)carbamoylamino]phenyl]propanamide
CID 102566392
1-(1,1-dioxothiolan-3-yl)-3-[2-[(1,1-dioxothiolan-3-yl)carbamothioylamino]phenyl]thiourea
CID 102566913
1-[(3R)-1,1-dioxothiolan-3-yl]-3-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)phenyl]thiourea
CID 2313410
ethyl 4-(cyclododecylcarbamothioylamino)benzoate
CID 19652499
1-(4-bromophenyl)-3-(1,1-dioxothiolan-3-yl)urea
CID 47191942
1-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-fluorophenyl)urea
CID 7236834
N-(1,1-dioxothiolan-3-yl)-N'-(4-methoxyphenyl)oxamide
CID 108502630
N-[4-[(1,1-dioxothiolan-3-yl)carbamoylamino]phenyl]formamide
CID 102566557
1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylthiourea
CID 7178311

Frequently Asked Questions

What is the IUPAC name of ethyl N-[4-[(1,1-dioxothiolan-3-yl)carbamothioylamino]phenyl]carbamate?
The IUPAC name of ethyl N-[4-[(1,1-dioxothiolan-3-yl)carbamothioylamino]phenyl]carbamate (CID 102566476) is ethyl N-[4-[(1,1-dioxothiolan-3-yl)carbamothioylamino]phenyl]carbamate.
What is the SMILES notation for ethyl N-[4-[(1,1-dioxothiolan-3-yl)carbamothioylamino]phenyl]carbamate?
The canonical SMILES for ethyl N-[4-[(1,1-dioxothiolan-3-yl)carbamothioylamino]phenyl]carbamate is CCOC(=O)Nc1ccc(NC(=S)NC2CCS(=O)(=O)C2)cc1.
What is the InChIKey of ethyl N-[4-[(1,1-dioxothiolan-3-yl)carbamothioylamino]phenyl]carbamate?
The InChIKey is CAWMVYDDLHEAAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O4S2/c1-2-21-14(18)17-11-5-3-10(4-6-11)15-13(22)16-12-7-8-23(19,20)9-12/h3-6,12H,2,7-9H2,1H3,(H,17,18)(H2,15,16,22).
What are the key properties of ethyl N-[4-[(1,1-dioxothiolan-3-yl)carbamothioylamino]phenyl]carbamate?
ethyl N-[4-[(1,1-dioxothiolan-3-yl)carbamothioylamino]phenyl]carbamate has a molecular weight of 357.46 g/mol, XLogP of 1.73, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[4-[(1,1-dioxothiolan-3-yl)carbamothioylamino]phenyl]carbamate is sourced from PubChem (CID 102566476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).